DENSITY_CUTOFF | |
density_cutoff 1.e-11 | |
The cutoff on the density used by the xc calculation | |
This optional keyword expects a real. Default value: 1.0000000000000000E-10 | |
GRADIENT_CUTOFF | |
gradient_cutoff 1.e-11 | |
The cutoff on the gradient of the density used by the xc calculation | |
This optional keyword expects a real. Default value: 1.0000000000000000E-10 | |
DENSITY_SMOOTH_CUTOFF_RANGE | |
gradient_cutoff {real} | |
Parameter for the smoothing procedure inxc calculation | |
This optional keyword expects a real. Default value: 0.0000000000000000E+00 | |
TAU_CUTOFF | |
tau_cutoff 1.e-11 | |
The cutoff on tau used by the xc calculation | |
This optional keyword expects a real. Default value: 1.0000000000000000E-10 | |
FUNCTIONAL_ROUTINE | |
FUNCTIONAL_ROUTINE NEW | |
Select the code for xc calculation | |
This optional keyword expects a keyword. Default value: NEW | |
valid keywords: NEW, OLD, TEST_LSD, DEBUG |